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{
"id": "mp-1041768",
"created_at": "2022-09-04T14:45:58.289814Z",
"structure_string": "Mg6 Cr12 Cu6 O42\n1.0\n8.411672 0.000000 0.000000\n0.000000 9.902750 0.000000\n0.000000 0.786212 10.231955\nMg Cr Cu O\n6 12 6 42\ndirect\n0.432911 0.848444 0.572441 Mg\n0.925155 0.500000 0.750000 Mg\n0.432911 0.151556 0.927559 Mg\n0.074845 0.500000 0.250000 Mg\n0.567089 0.151556 0.427559 Mg\n0.567089 0.848444 0.072441 Mg\n0.223368 0.832532 0.287032 Cr\n0.740836 0.834751 0.377348 Cr\n0.259164 0.834751 0.877348 Cr\n0.776632 0.832532 0.787032 Cr\n0.273950 0.514549 0.958081 Cr\n0.740836 0.165249 0.122652 Cr\n0.726050 0.514549 0.458081 Cr\n0.259164 0.165249 0.622652 Cr\n0.273950 0.485451 0.541919 Cr\n0.726050 0.485451 0.041919 Cr\n0.776632 0.167468 0.712968 Cr\n0.223368 0.167468 0.212968 Cr\n0.936114 0.194845 0.409849 Cu\n0.063886 0.805155 0.590151 Cu\n0.445072 0.500000 0.250000 Cu\n0.936114 0.805155 0.090151 Cu\n0.554928 0.500000 0.750000 Cu\n0.063886 0.194845 0.909849 Cu\n0.761419 0.809057 0.955659 O\n0.757473 0.165644 0.290132 O\n0.851425 0.000000 0.750000 O\n0.901038 0.495222 0.114251 O\n0.401425 0.058999 0.567239 O\n0.918511 0.728341 0.721472 O\n0.356104 0.681177 0.930005 O\n0.098962 0.495222 0.614251 O\n0.731506 0.516021 0.874398 O\n0.401425 0.941001 0.932761 O\n0.731506 0.483979 0.625602 O\n0.410685 0.419310 0.880232 O\n0.914676 0.143407 0.045468 O\n0.081489 0.728341 0.221472 O\n0.643896 0.318823 0.069995 O\n0.356104 0.318823 0.569995 O\n0.918511 0.271659 0.778528 O\n0.598575 0.941001 0.432761 O\n0.238581 0.809057 0.455659 O\n0.589315 0.580690 0.119768 O\n0.393767 0.186578 0.290755 O\n0.268494 0.483979 0.125602 O\n0.085324 0.143407 0.545468 O\n0.268494 0.516021 0.374398 O\n0.901038 0.504778 0.385749 O\n0.589315 0.419310 0.380232 O\n0.098962 0.504778 0.885749 O\n0.606233 0.186578 0.790755 O\n0.606233 0.813422 0.709245 O\n0.085324 0.856593 0.954532 O\n0.081489 0.271659 0.278528 O\n0.761419 0.190943 0.544341 O\n0.148575 0.000000 0.250000 O\n0.242527 0.165644 0.790132 O\n0.598575 0.058999 0.067239 O\n0.914676 0.856593 0.454532 O\n0.238581 0.190943 0.044341 O\n0.757473 0.834356 0.209868 O\n0.410685 0.580690 0.619768 O\n0.643896 0.681177 0.430005 O\n0.242527 0.834356 0.709868 O\n0.393767 0.813422 0.209245 O\n",
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"density": 3.5517885227367794,
"density_atomic": 0.07743675922173111,
"volume": 852.3083954355154,
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"formula_full": "Mg6 Cr12 Cu6 O42",
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"formula_anonymous": "ABC2D7",
"energy": -478.13633071,
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"energy_uncorrected": -425.29433071,
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"updated_at": "2021-11-28T01:37:12.644000Z",
"spacegroup": 13
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{
"id": "mp-864684",
"created_at": "2022-09-04T14:45:58.302949Z",
"structure_string": "Hf2 Mo1 Ir1\n1.0\n0.000000 3.283348 3.283348\n3.283348 0.000000 3.283348\n3.283348 3.283348 0.000000\nHf Mo Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 15.132835279890198,
"density_atomic": 0.05650400717049933,
"volume": 70.79143940942289,
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"formula_full": "Hf2 Mo1 Ir1",
"formula_reduced": "Hf2MoIr",
"formula_anonymous": "ABC2",
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},
{
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"created_at": "2022-09-04T14:45:58.306458Z",
"structure_string": "Zn4 Cr4 O8\n1.0\n2.975715 0.000000 0.000000\n1.480807 8.361172 0.000000\n1.465073 0.528073 8.442165\nZn Cr O\n4 4 8\ndirect\n0.657535 0.925325 0.268012 Zn\n0.342465 0.074675 0.731988 Zn\n0.922708 0.277372 0.379263 Zn\n0.077292 0.722628 0.620737 Zn\n0.371683 0.805828 0.946915 Cr\n0.788754 0.604692 0.321103 Cr\n0.211246 0.395308 0.678897 Cr\n0.628317 0.194172 0.053085 Cr\n0.183826 0.232395 0.901650 O\n0.621810 0.567277 0.686944 O\n0.378190 0.432723 0.313056 O\n0.816174 0.767605 0.098350 O\n0.912595 0.892159 0.775501 O\n0.169077 0.776590 0.390704 O\n0.087405 0.107841 0.224499 O\n0.830923 0.223410 0.609296 O\n",
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"elements": [
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],
"chemical_system": "Cr-O-Zn",
"density": 4.724530917266278,
"density_atomic": 0.07617415668153715,
"volume": 210.0449902831419,
"volume_molar": 7.905753108861956,
"formula_full": "Zn4 Cr4 O8",
"formula_reduced": "ZnCrO2",
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"updated_at": "2021-11-28T01:37:10.405000Z",
"spacegroup": 2
},
{
"id": "mp-1105809",
"created_at": "2022-09-04T14:45:58.735035Z",
"structure_string": "Ce8 Se6 N4\n1.0\n5.025397 6.484525 0.000000\n-5.025397 6.484525 0.000000\n0.000000 0.020967 6.416776\nCe Se N\n8 6 4\ndirect\n0.805701 0.442906 0.029950 Ce\n0.557094 0.194299 0.470050 Ce\n0.194299 0.557094 0.970050 Ce\n0.442906 0.805701 0.529950 Ce\n0.241452 0.087201 0.073372 Ce\n0.912799 0.758548 0.426628 Ce\n0.758548 0.912799 0.926628 Ce\n0.087201 0.241452 0.573372 Ce\n0.901577 0.098423 0.250000 Se\n0.098423 0.901577 0.750000 Se\n0.485844 0.744325 0.033479 Se\n0.255675 0.514156 0.466521 Se\n0.514156 0.255675 0.966521 Se\n0.744325 0.485844 0.533479 Se\n0.919467 0.667952 0.086332 N\n0.332048 0.080533 0.413668 N\n0.080533 0.332048 0.913668 N\n0.667952 0.919467 0.586332 N\n",
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"elements": [
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"Se",
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],
"chemical_system": "Ce-N-Se",
"density": 6.554291050747417,
"density_atomic": 0.04304047794679563,
"volume": 418.21096927061666,
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"formula_full": "Ce8 Se6 N4",
"formula_reduced": "Ce4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -137.38080696,
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"updated_at": "2021-11-28T01:37:18.367000Z",
"spacegroup": 15
},
{
"id": "mp-570180",
"created_at": "2022-09-04T14:45:58.293365Z",
"structure_string": "Yb4 Pt4\n1.0\n4.405955 0.000000 0.000000\n0.000000 5.574509 0.000000\n0.000000 0.000000 7.140663\nYb Pt\n4 4\ndirect\n0.250000 0.139101 0.184024 Yb\n0.750000 0.639101 0.315976 Yb\n0.750000 0.860899 0.815976 Yb\n0.250000 0.360899 0.684024 Yb\n0.750000 0.148873 0.460769 Pt\n0.250000 0.851127 0.539231 Pt\n0.250000 0.648873 0.039231 Pt\n0.750000 0.351127 0.960769 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pt-Yb",
"density": 13.941772951811256,
"density_atomic": 0.0456146946076771,
"volume": 175.38207958655443,
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"formula_full": "Yb4 Pt4",
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"updated_at": "2021-11-28T01:37:12.713000Z",
"spacegroup": 62
},
{
"id": "mp-1291397",
"created_at": "2022-09-04T14:45:58.300936Z",
"structure_string": "Mn2 Zn4 W2 O12\n1.0\n-0.000003 5.318732 -0.000009\n0.122669 -0.000014 7.979685\n5.332588 -0.000004 0.063866\nMn Zn W O\n2 4 2 12\ndirect\n0.500379 0.499704 0.000381 Mn\n0.999325 0.999918 0.500552 Mn\n0.024974 0.260097 0.015893 Zn\n0.524929 0.239945 0.484026 Zn\n0.975101 0.739940 0.984029 Zn\n0.475060 0.760095 0.515889 Zn\n0.000074 0.500021 0.499949 W\n0.499913 0.999987 0.999944 W\n0.310734 0.413639 0.641054 O\n0.810747 0.086418 0.858843 O\n0.689307 0.586412 0.358841 O\n0.189316 0.913646 0.141056 O\n0.160311 0.554113 0.181326 O\n0.660262 0.945918 0.318557 O\n0.839766 0.445921 0.818564 O\n0.339713 0.054114 0.681316 O\n0.396988 0.228061 0.118271 O\n0.896958 0.271995 0.381621 O\n0.103060 0.728055 0.618272 O\n0.603083 0.772001 0.881620 O\n",
"nsites": 20,
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],
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"density": 6.833341055463896,
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"formula_full": "Mn2 Zn4 W2 O12",
"formula_reduced": "MnZn2WO6",
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{
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"created_at": "2022-09-04T14:45:58.311128Z",
"structure_string": "Cr4 As4 Ru4\n1.0\n0.000000 -3.987157 0.000000\n-6.060452 0.000000 0.000000\n0.000000 0.000000 -7.316095\nCr As Ru\n4 4 4\ndirect\n0.750000 0.966746 0.307590 Cr\n0.250000 0.033254 0.692410 Cr\n0.250000 0.533254 0.807590 Cr\n0.750000 0.466746 0.192410 Cr\n0.750000 0.748354 0.618458 As\n0.250000 0.251646 0.381542 As\n0.250000 0.751646 0.118458 As\n0.750000 0.248354 0.881542 As\n0.750000 0.842867 0.940829 Ru\n0.250000 0.157133 0.059171 Ru\n0.250000 0.657133 0.440829 Ru\n0.750000 0.342867 0.559171 Ru\n",
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"volume": 176.78592654457,
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"formula_full": "Cr4 As4 Ru4",
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{
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"structure_string": "Ba2 V2 Si4 O14\n1.0\n0.000000 0.000000 5.427484\n7.190058 0.000000 0.000000\n0.000000 7.750715 -2.713742\nBa V Si O\n2 2 4 14\ndirect\n0.810320 0.750000 0.587437 Ba\n0.222883 0.250000 0.412563 Ba\n0.117498 0.750000 0.212258 V\n0.905240 0.250000 0.787742 V\n0.411380 0.523947 0.793064 Si\n0.618317 0.476053 0.206936 Si\n0.411380 0.976053 0.793064 Si\n0.618317 0.023947 0.206936 Si\n0.118654 0.438036 0.708072 O\n0.410582 0.561964 0.291928 O\n0.118654 0.061964 0.708072 O\n0.410582 0.938036 0.291928 O\n0.517175 0.500000 0.000000 O\n0.517175 0.000000 0.000000 O\n0.997684 0.750000 0.000746 O\n0.996937 0.250000 0.999254 O\n0.383127 0.750000 0.739738 O\n0.643389 0.250000 0.260262 O\n0.612567 0.439099 0.701781 O\n0.910786 0.560901 0.298219 O\n0.612567 0.060901 0.701781 O\n0.910786 0.939099 0.298219 O\n",
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"formula_full": "Ba2 V2 Si4 O14",
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{
"id": "mp-1520873",
"created_at": "2022-09-04T14:45:58.320374Z",
"structure_string": "Sr4 Sm4 Eu4 Sb4 O24\n1.0\n8.507327 0.000000 0.000000\n0.000000 8.505896 0.000000\n0.000000 0.000000 8.522386\nSr Sm Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.250602 0.249685 0.250113 Sm\n0.749398 0.750315 0.250113 Sm\n0.749398 0.249685 0.749887 Sm\n0.250602 0.750315 0.749887 Sm\n0.500000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.749228 0.749880 0.750316 Sb\n0.250772 0.250120 0.750316 Sb\n0.250772 0.749880 0.249684 Sb\n0.749228 0.250120 0.249684 Sb\n0.984129 0.205690 0.285559 O\n0.015871 0.794310 0.285559 O\n0.015871 0.205690 0.714441 O\n0.984129 0.794310 0.714441 O\n0.282567 0.984146 0.209773 O\n0.282567 0.015854 0.790227 O\n0.717433 0.015854 0.209773 O\n0.717433 0.984146 0.790227 O\n0.208610 0.281662 0.984696 O\n0.791390 0.281662 0.015304 O\n0.208610 0.718338 0.015304 O\n0.791390 0.718338 0.984696 O\n0.515433 0.291154 0.218153 O\n0.484567 0.708846 0.218153 O\n0.484567 0.291154 0.781847 O\n0.515433 0.708846 0.781847 O\n0.217767 0.515604 0.291348 O\n0.217767 0.484396 0.708652 O\n0.782233 0.484396 0.291348 O\n0.782233 0.515604 0.708652 O\n0.292473 0.214689 0.516184 O\n0.707527 0.214689 0.483816 O\n0.292473 0.785311 0.483816 O\n0.707527 0.785311 0.516184 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sr4 Sm4 Eu4 Sb4 O24",
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{
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"created_at": "2022-09-04T14:45:58.322611Z",
"structure_string": "K2 In1 Cu1 F6\n1.0\n12.413155 0.000000 0.000000\n6.206579 10.750109 0.000000\n6.206579 3.583370 10.135300\nK In Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.246090 0.753910 0.246090 F\n0.753910 0.753910 0.246090 F\n0.753910 0.246090 0.753910 F\n0.753910 0.246090 0.246090 F\n0.246090 0.753910 0.753910 F\n0.246090 0.246090 0.753910 F\n",
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